1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

C23H26FN3O2S — CID 1375121

IUPAC1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C23H26FN3O2S/c1-15(2)12-25-23(30)27(13-16-4-6-19(24)7-5-16)14-18-10-17-11-20(29-3)8-9-21(17)26-22(18)28/h4-11,15H,12-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyIOOBCEAEULRHPA-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.21
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 1375121) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID1375121
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C23H26FN3O2S/c1-15(2)12-25-23(30)27(13-16-4-6-19(24)7-5-16)14-18-10-17-11-20(29-3)8-9-21(17)26-22(18)28/h4-11,15H,12-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyIOOBCEAEULRHPA-UHFFFAOYSA-N
XLogP4.21
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1375390
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459110
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141624
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1137939
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1459113
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172236

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (CID 1375121) is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)cc2c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is IOOBCEAEULRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-15(2)12-25-23(30)27(13-16-4-6-19(24)7-5-16)14-18-10-17-11-20(29-3)8-9-21(17)26-22(18)28/h4-11,15H,12-14H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 427.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 1375121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).